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	hartrees
Energy at 0K	-245.209801
Energy at 298.15K
HF Energy	-244.587701
Nuclear repulsion energy	163.338918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3162	0.21
2	A'	3401	3141	0.09
3	A'	3381	3123	2.16
4	A'	1727	1595	10.26
5	A'	1581	1461	38.46
6	A'	1495	1381	11.60
7	A'	1337	1235	9.26
8	A'	1247	1152	17.91
9	A'	1193	1102	10.22
10	A'	1104	1020	1.93
11	A'	1018	940	47.81
12	A'	972	897	5.23
13	A'	964	891	2.54
14	A"	954	881	6.18
15	A"	934	863	1.40
16	A"	827	764	53.82
17	A"	675	623	1.64
18	A"	629	581	18.70

Atom	x (Å)	y (Å)
C1	1.120	0.369
C2	0.609	-0.957
C3	0.000	1.117
N4	-0.689	-0.978
O5	-1.082	0.336
H6	2.143	0.695
H7	1.147	-1.889
H8	-0.185	2.176

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4218	1.3470	2.2559	2.2027	1.0732	2.2586	2.2287
C2	1.4218		2.1621	1.2979	2.1290	2.2544	1.0762	3.2320
C3	1.3470	2.1621		2.2060	1.3348	2.1841	3.2180	1.0744
N4	2.2559	1.2979	2.2060		1.3720	3.2890	2.0497	3.1939
O5	2.2027	2.1290	1.3348	1.3720		3.2449	3.1500	2.0466
H6	1.0732	2.2544	2.1841	3.2890	3.2449		2.7690	2.7592
H7	2.2586	1.0762	3.2180	2.0497	3.1500	2.7690		4.2776
H8	2.2287	3.2320	1.0744	3.1939	2.0466	2.7592	4.2776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.007	C1	C2	H7	128.898
C1	C3	O5	110.441	C1	C3	H8	133.668
C2	C1	C3	102.655	C2	C1	H6	128.732
C2	N4	O5	105.733	C3	C1	H6	128.614
C3	O5	N4	109.165	N4	C2	H7	119.096
O5	C3	H8	115.891

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CID/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)